3-[dihydroxy(morpholin-4-yl)methyl]-6-methylbenzene-1,2,4,5-tetrol;ethane

C14H23NO7 — CID 145070017

IUPAC3-[dihydroxy(morpholin-4-yl)methyl]-6-methylbenzene-1,2,4,5-tetrol;ethane
SMILESCC.Cc1c(O)c(O)c(C(O)(O)N2CCOCC2)c(O)c1O
InChIInChI=1S/C12H17NO7.C2H6/c1-6-8(14)10(16)7(11(17)9(6)15)12(18,19)13-2-4-20-5-3-13;1-2/h14-19H,2-5H2,1H3;1-2H3
InChIKeyBCBARHCQFCJOJI-UHFFFAOYSA-N
MW317.34 g/mol
LogP0.27
Rot. Bonds2

About 3-[dihydroxy(morpholin-4-yl)methyl]-6-methylbenzene-1,2,4,5-tetrol;ethane

3-[dihydroxy(morpholin-4-yl)methyl]-6-methylbenzene-1,2,4,5-tetrol;ethane (PubChem CID 145070017) has the molecular formula C14H23NO7 and a molecular weight of 317.34 g/mol. Its IUPAC name is 3-[dihydroxy(morpholin-4-yl)methyl]-6-methylbenzene-1,2,4,5-tetrol;ethane.

Molecular Properties

Compound Name3-[dihydroxy(morpholin-4-yl)methyl]-6-methylbenzene-1,2,4,5-tetrol;ethane
PubChem CID145070017
Molecular FormulaC14H23NO7
Molecular Weight317.34 g/mol
Exact Mass317.15
IUPAC Name3-[dihydroxy(morpholin-4-yl)methyl]-6-methylbenzene-1,2,4,5-tetrol;ethane
SMILESCC.Cc1c(O)c(O)c(C(O)(O)N2CCOCC2)c(O)c1O
InChIInChI=1S/C12H17NO7.C2H6/c1-6-8(14)10(16)7(11(17)9(6)15)12(18,19)13-2-4-20-5-3-13;1-2/h14-19H,2-5H2,1H3;1-2H3
InChIKeyBCBARHCQFCJOJI-UHFFFAOYSA-N
XLogP0.27
TPSA133.85 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.34
LogP ≤ 50.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-morpholin-4-ylpropanoate
CID 25219445
4-(2,3,4,5-tetramethylpyrrol-1-yl)morpholine
CID 12708663
1,2-dimorpholin-4-ylpropan-2-ol
CID 154210663
2-morpholin-4-ylpropane-2-thiol
CID 139318537
4-tert-butyl-6-methylbenzene-1,2,3,5-tetrol
CID 158882357
CID 58998301
CID 58998301
2-methyl-2-morpholin-4-ylpropanoyl iodide
CID 155067930
1-(2,3-dimethylphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one
CID 79044813
N-(3,5-dimethylphenyl)-2-methyl-2-morpholin-4-ylpropanamide;hydrochloride
CID 174852443
1-tert-butylazetidine;4-tert-butylmorpholine;1-tert-butylpiperidine;1-tert-butylpyrrolidine;ethane;methane
CID 157094866
ethyl 2-methyl-2-morpholin-4-ylpropanoate
CID 13022015
2-hydroxy-2-morpholin-4-ylpropane-1-sulfonic acid
CID 10130749

Frequently Asked Questions

What is the IUPAC name of 3-[dihydroxy(morpholin-4-yl)methyl]-6-methylbenzene-1,2,4,5-tetrol;ethane?
The IUPAC name of 3-[dihydroxy(morpholin-4-yl)methyl]-6-methylbenzene-1,2,4,5-tetrol;ethane (CID 145070017) is 3-[dihydroxy(morpholin-4-yl)methyl]-6-methylbenzene-1,2,4,5-tetrol;ethane.
What is the SMILES notation for 3-[dihydroxy(morpholin-4-yl)methyl]-6-methylbenzene-1,2,4,5-tetrol;ethane?
The canonical SMILES for 3-[dihydroxy(morpholin-4-yl)methyl]-6-methylbenzene-1,2,4,5-tetrol;ethane is CC.Cc1c(O)c(O)c(C(O)(O)N2CCOCC2)c(O)c1O.
What is the InChIKey of 3-[dihydroxy(morpholin-4-yl)methyl]-6-methylbenzene-1,2,4,5-tetrol;ethane?
The InChIKey is BCBARHCQFCJOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO7.C2H6/c1-6-8(14)10(16)7(11(17)9(6)15)12(18,19)13-2-4-20-5-3-13;1-2/h14-19H,2-5H2,1H3;1-2H3.
What are the key properties of 3-[dihydroxy(morpholin-4-yl)methyl]-6-methylbenzene-1,2,4,5-tetrol;ethane?
3-[dihydroxy(morpholin-4-yl)methyl]-6-methylbenzene-1,2,4,5-tetrol;ethane has a molecular weight of 317.34 g/mol, XLogP of 0.27, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dihydroxy(morpholin-4-yl)methyl]-6-methylbenzene-1,2,4,5-tetrol;ethane is sourced from PubChem (CID 145070017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).